TY - JOUR
T1 - Influence of covalent character on high Li ion conductivity in a perovskite-type Li ion conductor
T2 - Prediction from a molecular dynamics simulation of La0.6Li0.2TiO3
AU - Katsumata, Tetsuhiro
AU - Inaguma, Yoshiyuki
AU - Itoh, Mitsuru
AU - Kawamura, Katsuyuki
PY - 2002/9/1
Y1 - 2002/9/1
N2 - We executed a molecular dynamics simulation for the perovskite-type high Li ion conductor, La0.6Li0.2TiO3, using two different potential models, the fully ionic model (FIM) and the partially ionic model (PIM). Good reproducibility of the physical properties was obtained for the simulation using the PIM. While displacement of the Li ion from the A-site was indicated in both models, Li ion diffusion was observed only for the PIM below 600 K. These results suggest that the introduction of a small mobile ion into the A-site does not always induce high ion conduction and that the covalent character of the Ti-O bond is indispensable to the high Li ion conduction. The ionic conductivity, however, could not reproduce quantitatively in this simulation due to the random distribution of A-site ions in the simulation cell.
AB - We executed a molecular dynamics simulation for the perovskite-type high Li ion conductor, La0.6Li0.2TiO3, using two different potential models, the fully ionic model (FIM) and the partially ionic model (PIM). Good reproducibility of the physical properties was obtained for the simulation using the PIM. While displacement of the Li ion from the A-site was indicated in both models, Li ion diffusion was observed only for the PIM below 600 K. These results suggest that the introduction of a small mobile ion into the A-site does not always induce high ion conduction and that the covalent character of the Ti-O bond is indispensable to the high Li ion conduction. The ionic conductivity, however, could not reproduce quantitatively in this simulation due to the random distribution of A-site ions in the simulation cell.
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U2 - 10.1021/cm0203969
DO - 10.1021/cm0203969
M3 - Article
AN - SCOPUS:0036733329
VL - 14
SP - 3930
EP - 3936
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 9
ER -